Accurate description of thermodynamic, structural, and electronic properties for bulk and surfaces of ceria (CeO₂) necessitates the inclusion of the Hubbard parameter (U) in the density functional theory (DFT) calculations to precisely account for the strongly correlated 4f electrons. Such treatment is a daunting task when attempting to draw a potential energy surface for CeO₂-catalyzed reaction. This is due to the inconsistent change in thermo-kinetics parameters of the reaction in reference to the variation in the U values. As an illustrative example, we investigate herein the discrepancy in activation and reaction energies for steps underlying the partial and full hydrogenation of acetyl

The rehabilitation of deteriorated pavements using Asphalt Concrete (AC) overlays consistently confronts the reflection cracking challenge, where inherent cracks and joints from an existing pavement layer are mirrored in the new overlay. To address this issue, the current study evaluates the effectiveness of Engineered Cementitious Composite (ECC) and geotextile fabric as mitigation strategies. ECC, characterized by its tensile ductility, fracture resistance, and high deformation capacity, was examined in interlayer thicknesses of 7, 12, and 17 mm. Additionally, the impact of geotextile fabric positioning at the base and at 1/3 depth of the AC specimen was explored. Utilizing the Overlay Testing Machine (OTM) for evaluations, the research d

Catalytic removal of the S-content from thiophene is a central step in efforts aiming to reduce the environmental burdens of transportation fuels. In this contribution, we investigate the hydrodesulfurization (HDS) mechanisms of thiophene (C4H4S) over γ-Mo2N catalyst by means of density functional theory (DFT) calculations. The thiophene molecule preferentially adsorbs in a flat mode over 3-fold fcc nitrogen hollow sites. The HDS mechanism may potentially proceed either unimolecularly (direct desulfurization) or via H-assisted reactions (hydrogenation). Due to a sizable activation barrier required for the first Csingle bondS bond scission of 54.6 kcal/mol, we predict that the direct desulfurization to contribute rather very insignificant

Physical adsorption by nitrogen gas was studied on seven commercial platinum reforming catalysts (RG-402, RG-412, RG-432, RG-451, RG 422,RG-482, PS-10), four prepared platinum catalysts (0.1%Pt/alumina, 0.2 %Pt/alumina, 0.45 %Pt/alumina and 0.55% Pt/alumina), and -alumina support. Physical adsorption was carried out by using Accelerated Surface Area and Porosimetry (ASAP 2400 device) at 77 K . The results indicate that the surface area in genaral decreases with increasing platinum percentage, high platinum loaded (0.45% and 0.55%) it was found that the percent increasing in surface area was lower than those obtained for low platinum loaded catalysts , and at very higher platinum loading 0.6 %Pt , some reduction in surface area was

The research aims to determine optimal urban planning and design indicators of the urban clusters form in hot arid zones through studying of three urban areas in Baghdad, analyzing their urban indicators which include floor area ratio (FAR), urban clusters height, building density or land coverage, green areas, paved areas, shading ratio and how they affect urban temperature. The research reached the conclusion that air outdoor temperature on urban areas affected primarily by shadows casted on the ground, the effect of shaded area equals (5) times the effect of paved areas and (3.7) times the effect of green areas, this means that increasing urban clusters height in hot arid zones could minimize air outdoor temperature, building

Background: Odontogenisis is a complex process controlled by dynamic and reciprocal interactions that regulated by various molecules. Thymosin β4 is a small bioactive peptide with wide spectrum biological effects on much cell types. The present study was designed to highlight the effect of synthetic exogenous Tβ4 on developing dental tissue of the upper central teeth of rats, by histological examination and immunohistochemical evaluation of TGFβ1. Materials and method: Thirty six Albino Wister pregnant rat 18control group received intraperitoneal injection of normal saline and the others are experimental group received 50µg/300µl of Tβ4 injection. The animals were sacrificed at periods 16th and 18th day I.U.L and one day p

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In this study, optical fibers were designed and implemented as a chemical sensor based on surface plasmon resonance (SPR) to estimate the age of the oil used in electrical transformers. The study depends on the refractive indices of the oil. The sensor was created by embedding the center portion of the optical fiber in a resin block, followed by polishing, and tapering to create the optical fiber sensor. The tapering time was 50 min. The multi-mode optical fiber was coated with 60 nm thickness gold metal. The deposition length was 4 cm. The sensor's resonance wavelength was 415 nm. The primary sensor parameters were calculated, including sensitivity (6.25), signal-to-noise ratio (2.38), figure of merit (4.88), and accuracy (3.2)

been taken at room temperature down to liquid nitrogen temperature (77K). Polar and nonpolar solvents have been used to study the solvent effect on the absorption and fluorescence spectra of solute molecules. Some of the spectroscopic parameters have been determined as functions of solvent polarity and temperature. The results indicate that the band width FWHM increases with increasing the solvent polarity and temperature, while the peak emission cross section decreases with increasing of solvent polarity and decreases with increasing the temperatures. Clear vibrational structure spectra of benzoanthracene molecules have been observed in Nonane and Hexane solvents at 77K.

In this paper, investigates the biosynthesis of gold nanoparticles (AuNPs) by biochemical method using Myrtus communis leaves extract as reducing agent and Chloroauric acid (HAuCl4) as precursors. X-Ray Diffraction (XRD), Scanning Electron Microscopy (SEM) and FTIR were used in addition to UV-visible spectroscopy (UV) in order to characterize the AuNPs. The biosynthesized AuNPs exhibited inhibitory effects on alpha amylase and alkaline phosphatase in sera of patient with type 2 Diabetes Miletus and the sera of healthy control subjects; the inhibition percentage with alpha amylase was 72 % and 45 % for patient and control group respectively. Oral consent obtained from the most of patients and healthy subjects before them being under